(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

C25H24FN5O — CID 90430204

IUPAC(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCn1ncc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@@H]45)c(F)c3)ccc21
InChIInChI=1S/C25H24FN5O/c1-31-23-5-4-13(6-16(23)12-28-31)14-2-3-15(21(26)8-14)7-17(11-27)29-25(32)24-20-10-22(30-24)19-9-18(19)20/h2-6,8,12,17-20,22,24,30H,7,9-10H2,1H3,(H,29,32)/t17-,18+,19-,20+,22-,24-/m0/s1
InChIKeyCHXQHZPGIICLSV-BMSLZKTOSA-N
MW429.50 g/mol
LogP2.93
Rot. Bonds5

About (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (PubChem CID 90430204) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
PubChem CID90430204
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCn1ncc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@@H]45)c(F)c3)ccc21
InChIInChI=1S/C25H24FN5O/c1-31-23-5-4-13(6-16(23)12-28-31)14-2-3-15(21(26)8-14)7-17(11-27)29-25(32)24-20-10-22(30-24)19-9-18(19)20/h2-6,8,12,17-20,22,24,30H,7,9-10H2,1H3,(H,29,32)/t17-,18+,19-,20+,22-,24-/m0/s1
InChIKeyCHXQHZPGIICLSV-BMSLZKTOSA-N
XLogP2.93
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (CID 90430204) is (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.
What is the SMILES notation for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The canonical SMILES for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is Cn1ncc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@@H]45)c(F)c3)ccc21.
What is the InChIKey of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The InChIKey is CHXQHZPGIICLSV-BMSLZKTOSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-31-23-5-4-13(6-16(23)12-28-31)14-2-3-15(21(26)8-14)7-17(11-27)29-25(32)24-20-10-22(30-24)19-9-18(19)20/h2-6,8,12,17-20,22,24,30H,7,9-10H2,1H3,(H,29,32)/t17-,18+,19-,20+,22-,24-/m0/s1.
What are the key properties of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is sourced from PubChem (CID 90430204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).